5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide

C16H15N3O2S — CID 97001137

IUPAC5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide
SMILESC[S@](=O)C[C@@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-22(21)11-15(13-5-3-2-4-6-13)19-16(20)14-8-7-12(9-17)10-18-14/h2-8,10,15H,11H2,1H3,(H,19,20)/t15-,22+/m1/s1
InChIKeyFNFVAIGMRZZVHH-QRQCRPRQSA-N
MW313.38 g/mol
LogP1.80
Rot. Bonds5

About 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide

5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide (PubChem CID 97001137) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide
PubChem CID97001137
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide
SMILESC[S@](=O)C[C@@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-22(21)11-15(13-5-3-2-4-6-13)19-16(20)14-8-7-12(9-17)10-18-14/h2-8,10,15H,11H2,1H3,(H,19,20)/t15-,22+/m1/s1
InChIKeyFNFVAIGMRZZVHH-QRQCRPRQSA-N
XLogP1.80
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide
CID 97001134
5-cyano-N-(1-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 55229031
2-[(5-cyanopyridine-2-carbonyl)amino]butanoic acid
CID 55228672
N-(1-aminobutan-2-yl)-5-cyanopyridine-2-carboxamide
CID 65193453
(2R)-2-[(5-cyanopyridine-2-carbonyl)amino]pentanoic acid
CID 98538518
5-cyano-N-(2-methylsulfinylpropyl)pyridine-2-carboxamide
CID 113336628
N-(1-chloro-4-methylpentan-2-yl)-5-cyanopyridine-2-carboxamide
CID 113272506
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
N-(2-chloro-1-phenylethyl)-5-fluoropyridine-2-carboxamide
CID 104643141
N-(2-bromo-1-phenylethyl)-5-chloropyridine-2-carboxamide
CID 113274731
3-[(5-cyanopyridine-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166460
5-cyano-N-(3-ethylpentan-3-yl)pyridine-2-carboxamide
CID 65043816

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide (CID 97001137) is 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide is C[S@](=O)C[C@@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1.
What is the InChIKey of 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide?
The InChIKey is FNFVAIGMRZZVHH-QRQCRPRQSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-22(21)11-15(13-5-3-2-4-6-13)19-16(20)14-8-7-12(9-17)10-18-14/h2-8,10,15H,11H2,1H3,(H,19,20)/t15-,22+/m1/s1.
What are the key properties of 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide?
5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 97001137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).